3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid

C28H23Cl3N2O3 — CID 118722187

IUPAC3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
InChIKeyNDIBOOWJNYMLLL-MDZDMXLPSA-N
MW541.86 g/mol
LogP8.40
Rot. Bonds8

About 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 118722187) has the molecular formula C28H23Cl3N2O3 and a molecular weight of 541.86 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID118722187
Molecular FormulaC28H23Cl3N2O3
Molecular Weight541.86 g/mol
Exact Mass540.08
IUPAC Name3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
InChIKeyNDIBOOWJNYMLLL-MDZDMXLPSA-N
XLogP8.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 118722187) is 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)c1cnn(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is NDIBOOWJNYMLLL-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+.
What are the key properties of 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 541.86 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 118722187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).